tert-butyl (3R)-3-(4-acetyl-1,3-oxazol-2-yl)-6-cyclohexylhexanoate

C21H33NO4 — CID 59909819

IUPACtert-butyl (3R)-3-(4-acetyl-1,3-oxazol-2-yl)-6-cyclohexylhexanoate
SMILESCC(=O)c1coc([C@H](CCCC2CCCCC2)CC(=O)OC(C)(C)C)n1
InChIInChI=1S/C21H33NO4/c1-15(23)18-14-25-20(22-18)17(13-19(24)26-21(2,3)4)12-8-11-16-9-6-5-7-10-16/h14,16-17H,5-13H2,1-4H3/t17-/m1/s1
InChIKeyIGVIAAUDRPLMMZ-QGZVFWFLSA-N
MW363.50 g/mol
LogP5.44
Rot. Bonds8

About tert-butyl (3R)-3-(4-acetyl-1,3-oxazol-2-yl)-6-cyclohexylhexanoate

tert-butyl (3R)-3-(4-acetyl-1,3-oxazol-2-yl)-6-cyclohexylhexanoate (PubChem CID 59909819) has the molecular formula C21H33NO4 and a molecular weight of 363.50 g/mol. Its IUPAC name is tert-butyl (3R)-3-(4-acetyl-1,3-oxazol-2-yl)-6-cyclohexylhexanoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(4-acetyl-1,3-oxazol-2-yl)-6-cyclohexylhexanoate
PubChem CID59909819
Molecular FormulaC21H33NO4
Molecular Weight363.50 g/mol
Exact Mass363.24
IUPAC Nametert-butyl (3R)-3-(4-acetyl-1,3-oxazol-2-yl)-6-cyclohexylhexanoate
SMILESCC(=O)c1coc([C@H](CCCC2CCCCC2)CC(=O)OC(C)(C)C)n1
InChIInChI=1S/C21H33NO4/c1-15(23)18-14-25-20(22-18)17(13-19(24)26-21(2,3)4)12-8-11-16-9-6-5-7-10-16/h14,16-17H,5-13H2,1-4H3/t17-/m1/s1
InChIKeyIGVIAAUDRPLMMZ-QGZVFWFLSA-N
XLogP5.44
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.50
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(4-acetyl-1,3-oxazol-2-yl)-6-cyclohexylhexanoate?
The IUPAC name of tert-butyl (3R)-3-(4-acetyl-1,3-oxazol-2-yl)-6-cyclohexylhexanoate (CID 59909819) is tert-butyl (3R)-3-(4-acetyl-1,3-oxazol-2-yl)-6-cyclohexylhexanoate.
What is the SMILES notation for tert-butyl (3R)-3-(4-acetyl-1,3-oxazol-2-yl)-6-cyclohexylhexanoate?
The canonical SMILES for tert-butyl (3R)-3-(4-acetyl-1,3-oxazol-2-yl)-6-cyclohexylhexanoate is CC(=O)c1coc([C@H](CCCC2CCCCC2)CC(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl (3R)-3-(4-acetyl-1,3-oxazol-2-yl)-6-cyclohexylhexanoate?
The InChIKey is IGVIAAUDRPLMMZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H33NO4/c1-15(23)18-14-25-20(22-18)17(13-19(24)26-21(2,3)4)12-8-11-16-9-6-5-7-10-16/h14,16-17H,5-13H2,1-4H3/t17-/m1/s1.
What are the key properties of tert-butyl (3R)-3-(4-acetyl-1,3-oxazol-2-yl)-6-cyclohexylhexanoate?
tert-butyl (3R)-3-(4-acetyl-1,3-oxazol-2-yl)-6-cyclohexylhexanoate has a molecular weight of 363.50 g/mol, XLogP of 5.44, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(4-acetyl-1,3-oxazol-2-yl)-6-cyclohexylhexanoate is sourced from PubChem (CID 59909819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).